[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem
Andreas Dander, Laurin A. J. Mueller, Ralf Gallasch, Stephan Pabinger, Frank Emmert‐Streib, Armin Graber, Matthias Dehmer · Source Code for Biology and Medicine · 2013
BACKGROUND: Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging. RESULTS: This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at.